MMsINC Database Search


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MMsINC code: MMs03048450

Type: Neutral
Formula: C₁₉H₂₃N

SMILES:

N1c2c(CC1c1ccccc1C)cc(cc2)C(CC)C

InChI:

InChI=1/C19H23N/c1-4-13(2)15-9-10-18-16(11-15)12-19(20-18)17-8-6-5-7-14(17)3/h5-11,13,19-20H,4,12H2,1-3H3/t13-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9449 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -5.62661	SlogP: 5.31329	Reactive groups: 0

Topological Properties
Globularity: 0.0946006	Sterimol/B1: 2.46391	Sterimol/B2: 3.96693	Sterimol/B3: 4.75729
Sterimol/B4: 5.8596	Sterimol/L: 15.623

Surface and Volume Properties
Accessible surface: 540.987	Positive charged surface: 353.324	Negative charged surface: 187.663	Volume: 293.5
Hydrophobic surface: 476.136	Hydrophilic surface: 64.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.